calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate)

C18H4CaCl10O4 — CID 21388903

IUPACcalcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate)
SMILESO=C([O-])/C=C/c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.O=C([O-])/C=C/c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Ca+2]
InChIInChI=1S/2C9H3Cl5O2.Ca/c2*10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12;/h2*1-2H,(H,15,16);/q;;+2/p-2/b2*2-1+;
InChIKeyWOWOANIJCGMDOF-BUOKYLHBSA-L
MW678.83 g/mol
LogP7.05
Rot. Bonds4

About calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate)

calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate) (PubChem CID 21388903) has the molecular formula C18H4CaCl10O4 and a molecular weight of 678.83 g/mol. Its IUPAC name is calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate).

Molecular Properties

Compound Namecalcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate)
PubChem CID21388903
Molecular FormulaC18H4CaCl10O4
Molecular Weight678.83 g/mol
Exact Mass673.66
IUPAC Namecalcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate)
SMILESO=C([O-])/C=C/c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.O=C([O-])/C=C/c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Ca+2]
InChIInChI=1S/2C9H3Cl5O2.Ca/c2*10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12;/h2*1-2H,(H,15,16);/q;;+2/p-2/b2*2-1+;
InChIKeyWOWOANIJCGMDOF-BUOKYLHBSA-L
XLogP7.05
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate)?
The IUPAC name of calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate) (CID 21388903) is calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate).
What is the SMILES notation for calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate)?
The canonical SMILES for calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate) is O=C([O-])/C=C/c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.O=C([O-])/C=C/c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Ca+2].
What is the InChIKey of calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate)?
The InChIKey is WOWOANIJCGMDOF-BUOKYLHBSA-L. The full InChI is InChI=1S/2C9H3Cl5O2.Ca/c2*10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12;/h2*1-2H,(H,15,16);/q;;+2/p-2/b2*2-1+;.
What are the key properties of calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate)?
calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate) has a molecular weight of 678.83 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((E)-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate) is sourced from PubChem (CID 21388903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).